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Congeneric ligands similar to 132
Computationally docked structures of congeneric ligands similar to
BDBM50106240
. This Compound is an exact match to PDB HET ID
132
in crystal structure
1O5E
, and this crystal structure was used to guide the docking calculations.
Protein
1O5E
Reference
132
,
BDBM50106240
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14142
1O5E-results_14142.mol2
8.3014
85
BDBM14152
1O5E-results_14152.mol2
8.2390
1800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 132 from the 1O5E is used as reference for docking the others.
CSV
file for this table;
mol2
file for the ligands.
Docked with
Surflex v2710
. Full input and output files are
here
.
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